Hi,
On Wed, Feb 26, 2014 at 8:27 AM, Jio M <jiomm.yahoo.com> wrote:
> Dear Daniel
> Thanks I noted dorotation but was doing some mistake (I guess may be
> spellings).How dorotation knows along which (X, Y or Z) to be aligned. Now
> my molecule aligned, more or less, along Z ('more or less' because its not
> fully symmterical).
>
> Is Z default, can we change default
>
The code will align the eigenvector with the largest eigenvalue along the Z
axis. There is currently no option to change this, although that's a good
idea and will go on my to-do list.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Feb 26 2014 - 08:00:03 PST
